Details of the Drug

General Information of Drug (ID: DM7XQ18)

• Drug Name: Benzothiazepine analog 12
• Synonyms: PMID26924192-Compound-99
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 422.5
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C24H30N4O3
  IUPAC Name: cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
  Canonical SMILES: C[C@H]1CN(C2=C(N1C(=O)C)C=CC(=C2)C3=CN(N=C3)C4CCC4)C(=O)OC5CCCC5
  InChI: InChI=1S/C24H30N4O3/c1-16-14-26(24(30)31-21-8-3-4-9-21)23-12-18(10-11-22(23)28(16)17(2)29)19-13-25-27(15-19)20-6-5-7-20/h10-13,15-16,20-21H,3-9,14H2,1-2H3/t16-/m0/s1
  InChIKey: YYISYQUFPYKFLD-INIZCTEOSA-N
• Cross-matching ID:
  PubChem CID: 118080061
  TTD ID: D07CSE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain-containing protein 4 (BRD4)	TTRA6BO	BRD4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Bromodomain-containing protein 4 (BRD4)	DTT	BRD4	3.27E-01	0.02	0.04

References

• [1] BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.